A Systematic Study on the Redox Potentials of Phenazine- Derivatives in Aqueous Media: A Combined Computational and Experimental Work

Phenazines are an emerging class of organic compounds that have been recently utilized in aqueous redox flow batteries, a promising technology for large-scale energy storage. A virtual screening based on density functional theory calculations is used to investigate the redox potentials of around 100 phenazine derivatives in aqueous media containing various electron-donating or electron-withdrawing groups at different positions. The calculations identify the crucial positions that should be functionalized with multiple hydroxy groups to design new anolytes. The combined experimental–computational methodology reported herein guides the development of a new molecule with a record low reversible redox potential as a potential anolyte for aqueous redox flow batteries.